CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190663_s0 (104594)

Formula C₃₁H₅₈NO₄

MW 508.8

InChIKey PLERLJJLYMEXFI-TVLLFHHXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 27

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.37

logP 8.2332

PSA 63.6

MR 155.614

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.83522

PM7_Total_Energy_ev -5953.83464

PM7_Electronic_Energy_ev -70010.39389

PM7_Dipole_Debye 12.25698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.15

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 494.75

PM7_COSMO_Volue_cubic_ang 771.84

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 12.15

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -8.02

PM7_Electronigativity_ev 8.02

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 7.786973365617434

OPENEYE_Name [(2~{R})-3-carboxy-2-[(18~{Z},21~{E})-tetracosa-18,21-dienoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCC)CC=CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

Canonical_SMILES CC/C=C/C/C=CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C31H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,29H,5,8,11-28H2,1-4H3/p+1/fC31H58NO4/h33H/q+1

InChI_3D 1S/C31H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,29H,5,8,11-28H2,1-4H3/p+1/b7-6+,10-9-/t29-/m1/s1

AuxInfo 1/1/N:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,24,26,28,29,27,25,23,21,19,17,15,14,30,31,5,6,32,33,35,34,36/E:(2,3,4)(33,34)/F:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,24,26,28,29,27,25,23,21,19,17,15,14,30,31,5,6,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s14s30;s8s9s10s30;d5;d6;s5;s6s31;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;15.4545,13.9641,0;12.8564,11.4641,0;.5,-2.5981,0;12.2224,15.5622,0;13.5885,15.1961,0;11.8564,14.1961,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;14.5885,13.4641,0;11.9904,10.9641,0;-.134,3.9641,0;11.1244,10.4641,0;.7321,4.4641,0;10.2583,9.9641,0;1.5981,4.9641,0;9.3923,9.4641,0;2.4641,5.4641,0;8.5263,8.9641,0;3.3301,5.9641,0;7.6603,8.4641,0;4.1962,6.4641,0;6.7942,7.9641,0;5.0622,6.9641,0;5.9282,7.4641,0;13.2224,13.8301,0;13.7224,12.9641,0;12.7224,14.6961,0;16.3205,13.4641,0;13.7224,10.9641,0;15.4545,14.9641,0;12.8564,12.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;11.7894,15.3122,0;12.6555,15.8122,0;11.9724,15.9952,0;13.3385,15.6292,0;13.8385,14.7631,0;14.0215,15.4461,0;12.1064,13.7631,0;11.6064,14.6292,0;11.4234,13.9461,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-1.25,3.8971,0;14.8385,13.0311,0;14.3385,13.8971,0;12.2404,10.5311,0;11.7404,11.3971,0;-.384,4.3971,0;.116,3.5311,0;11.3744,10.0311,0;10.8744,10.8971,0;.4821,4.8971,0;.9821,4.0311,0;10.5083,9.5311,0;10.0083,10.3971,0;1.3481,5.3971,0;1.8481,4.5311,0;9.6423,9.0311,0;9.1423,9.8971,0;2.2141,5.8971,0;2.7141,5.0311,0;8.7763,8.5311,0;8.2763,9.3971,0;3.0801,6.3971,0;3.5801,5.5311,0;7.9103,8.0311,0;7.4103,8.8971,0;3.9462,6.8971,0;4.4462,6.0311,0;7.0442,7.5311,0;6.5442,8.3971,0;4.8122,7.3971,0;5.3122,6.5311,0;6.1782,7.0311,0;5.6782,7.8971,0;12.7894,13.5801,0;13.6555,14.0801,0;13.9724,12.5311,0;15.8875,15.2141,0;

Duplicates ChEBI190663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.sdf

Formula	C₃₁H₅₈NO₄
MW	508.8
InChIKey	PLERLJJLYMEXFI-TVLLFHHXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	27
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.37
logP	8.2332
PSA	63.6
MR	155.614
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.83522
PM7_Total_Energy_ev	-5953.83464
PM7_Electronic_Energy_ev	-70010.39389
PM7_Dipole_Debye	12.25698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.15
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	494.75
PM7_COSMO_Volue_cubic_ang	771.84
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	12.15
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-8.02
PM7_Electronigativity_ev	8.02
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	7.786973365617434
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(18~{Z},21~{E})-tetracosa-18,21-dienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC)CC=CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C31H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,29H,5,8,11-28H2,1-4H3/p+1/fC31H58NO4/h33H/q+1
InChI_3D	1S/C31H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,29H,5,8,11-28H2,1-4H3/p+1/b7-6+,10-9-/t29-/m1/s1
AuxInfo	1/1/N:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,24,26,28,29,27,25,23,21,19,17,15,14,30,31,5,6,32,33,35,34,36/E:(2,3,4)(33,34)/F:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,24,26,28,29,27,25,23,21,19,17,15,14,30,31,5,6,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s14s30;s8s9s10s30;d5;d6;s5;s6s31;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;15.4545,13.9641,0;12.8564,11.4641,0;.5,-2.5981,0;12.2224,15.5622,0;13.5885,15.1961,0;11.8564,14.1961,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;14.5885,13.4641,0;11.9904,10.9641,0;-.134,3.9641,0;11.1244,10.4641,0;.7321,4.4641,0;10.2583,9.9641,0;1.5981,4.9641,0;9.3923,9.4641,0;2.4641,5.4641,0;8.5263,8.9641,0;3.3301,5.9641,0;7.6603,8.4641,0;4.1962,6.4641,0;6.7942,7.9641,0;5.0622,6.9641,0;5.9282,7.4641,0;13.2224,13.8301,0;13.7224,12.9641,0;12.7224,14.6961,0;16.3205,13.4641,0;13.7224,10.9641,0;15.4545,14.9641,0;12.8564,12.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;11.7894,15.3122,0;12.6555,15.8122,0;11.9724,15.9952,0;13.3385,15.6292,0;13.8385,14.7631,0;14.0215,15.4461,0;12.1064,13.7631,0;11.6064,14.6292,0;11.4234,13.9461,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-1.25,3.8971,0;14.8385,13.0311,0;14.3385,13.8971,0;12.2404,10.5311,0;11.7404,11.3971,0;-.384,4.3971,0;.116,3.5311,0;11.3744,10.0311,0;10.8744,10.8971,0;.4821,4.8971,0;.9821,4.0311,0;10.5083,9.5311,0;10.0083,10.3971,0;1.3481,5.3971,0;1.8481,4.5311,0;9.6423,9.0311,0;9.1423,9.8971,0;2.2141,5.8971,0;2.7141,5.0311,0;8.7763,8.5311,0;8.2763,9.3971,0;3.0801,6.3971,0;3.5801,5.5311,0;7.9103,8.0311,0;7.4103,8.8971,0;3.9462,6.8971,0;4.4462,6.0311,0;7.0442,7.5311,0;6.5442,8.3971,0;4.8122,7.3971,0;5.3122,6.5311,0;6.1782,7.0311,0;5.6782,7.8971,0;12.7894,13.5801,0;13.6555,14.0801,0;13.9724,12.5311,0;15.8875,15.2141,0;
Duplicates	ChEBI190663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190663_s0.sdf